MMsINC Database Search


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MMsINC code: MMs01680621

Type: Neutral
Formula: C₁₈H₁₈N₄O₂

SMILES:

O(CC)c1ncccc1C(=O)Nc1n(ncc1)Cc1ccccc1

InChI:

InChI=1/C18H18N4O2/c1-2-24-18-15(9-6-11-19-18)17(23)21-16-10-12-20-22(16)13-14-7-4-3-5-8-14/h3-12H,2,13H2,1H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.5534 kcal/mol

Physical Properties
Molecular Weight: 322.368 g/mol	logS: -3.19479	SlogP: 3.2438	Reactive groups: 0

Topological Properties
Globularity: 0.0841086	Sterimol/B1: 3.05697	Sterimol/B2: 4.37469	Sterimol/B3: 4.73347
Sterimol/B4: 7.33889	Sterimol/L: 16.2599

Surface and Volume Properties
Accessible surface: 585.038	Positive charged surface: 392.878	Negative charged surface: 192.16	Volume: 312.375
Hydrophobic surface: 498.046	Hydrophilic surface: 86.992

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.